acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine

C26H33F3N2 — CID 70238772

IUPACacetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2CCC(C(F)(F)F)CC2)cc1)Cc1ccccc1
InChIInChI=1S/C24H30F3N.C2H3N/c1-28(18-20-6-3-2-4-7-20)17-5-8-19-9-11-21(12-10-19)22-13-15-23(16-14-22)24(25,26)27;1-2-3/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3;1H3
InChIKeyRLDYUWSVQRAFLR-UHFFFAOYSA-N
MW430.56 g/mol
LogP7.12
Rot. Bonds7

About acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine

acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine (PubChem CID 70238772) has the molecular formula C26H33F3N2 and a molecular weight of 430.56 g/mol. Its IUPAC name is acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
PubChem CID70238772
Molecular FormulaC26H33F3N2
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Nameacetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2CCC(C(F)(F)F)CC2)cc1)Cc1ccccc1
InChIInChI=1S/C24H30F3N.C2H3N/c1-28(18-20-6-3-2-4-7-20)17-5-8-19-9-11-21(12-10-19)22-13-15-23(16-14-22)24(25,26)27;1-2-3/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3;1H3
InChIKeyRLDYUWSVQRAFLR-UHFFFAOYSA-N
XLogP7.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70242560
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 70243158
acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70244167
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098
N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70238562
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
N-(2-phenylethyl)-N-propyl-4-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]butan-2-amine
CID 70243226
acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70239051
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70242049
acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70242952

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine (CID 70238772) is acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine is CC#N.CN(CCCc1ccc(C2CCC(C(F)(F)F)CC2)cc1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
The InChIKey is RLDYUWSVQRAFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N.C2H3N/c1-28(18-20-6-3-2-4-7-20)17-5-8-19-9-11-21(12-10-19)22-13-15-23(16-14-22)24(25,26)27;1-2-3/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3;1H3.
What are the key properties of acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine has a molecular weight of 430.56 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine is sourced from PubChem (CID 70238772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).